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BioLiP

PDB CCD ID: L7J
Number of entries in BioLiP: 1
Chemical formula: C21 H15 Cl2 F3 N2 O3 S
InChI: InChI=1S/C21H15Cl2F3N2O3S/c22-18-10-27-11-19(23)17(18)12-31-15-5-4-13-6-7-28(20(13)9-15)32(29,30)16-3-1-2-14(8-16)21(24,25)26/h1-5,8-11H,6-7,12H2
InChIKey: PXLLMOZEQWSZPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cccc(c1)[S](=O)(=O)N2CCc3ccc(OCc4c(Cl)cncc4Cl)cc23
ACDLabs 12.01c1(cc(ccc1)C(F)(F)F)S(N3CCc2ccc(cc23)OCc4c(cncc4Cl)Cl)(=O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)N2CCc3c2cc(cc3)OCc4c(cncc4Cl)Cl)C(F)(F)F
Name:6-[(3,5-dichloropyridin-4-yl)methoxy]-1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indole
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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